MMsINC Database Search


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MMsINC code: MMs00579712

Type: Neutral
Formula: C₁₄H₁₆O₄

SMILES:

o1cccc1C1CC(=CC(=O)C1C(OCC)=O)C

InChI:

InChI=1/C14H16O4/c1-3-17-14(16)13-10(12-5-4-6-18-12)7-9(2)8-11(13)15/h4-6,8,10,13H,3,7H2,1-2H3/t10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.851 kcal/mol

Physical Properties
Molecular Weight: 248.278 g/mol	logS: -2.73623	SlogP: 2.4616	Reactive groups: 1

Topological Properties
Globularity: 0.149477	Sterimol/B1: 3.30974	Sterimol/B2: 3.64378	Sterimol/B3: 3.92774
Sterimol/B4: 5.88777	Sterimol/L: 14.1312

Surface and Volume Properties
Accessible surface: 480.49	Positive charged surface: 300.737	Negative charged surface: 179.753	Volume: 239.875
Hydrophobic surface: 397.234	Hydrophilic surface: 83.256

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.